NCID-ZINC01609241

MMsINC code: MMs02260483

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₇S
• SMILES: S(C(C[N+](=O)[O-])c1ccc(cc1)C(=O)NC(C(O)=O)C)CCC(O)=O
• InChI: InChI=1/C15H18N2O7S/c1-9(15(21)22)16-14(20)11-4-2-10(3-5-11)12(8-17(23)24)25-7-6-13(18)19/h2-5,9,12H,6-8H2,1H3,(H,16,20)(H,18,19)(H,21,22)/t9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=78.7597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.382 g/mol
• logS: -3.45797
• SlogP: 1.5107
• Reactive groups: 1

Topological Properties

• Globularity: 0.0637966
• Sterimol/B1: 2.56026
• Sterimol/B2: 2.9214
• Sterimol/B3: 5.24058
• Sterimol/B4: 5.40075
• Sterimol/L: 19.5027

Surface and Volume Properties

• Accessible surface: 610.067
• Positive charged surface: 327.649
• Negative charged surface: 282.418
• Volume: 315.75
• Hydrophobic surface: 279.136
• Hydrophilic surface: 330.931

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1